N-(3-fluorophenyl)-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 353425
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)Nc1cc(F)ccc1)CCC2)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C22H25FN4O2/c23-18-3-1-4-19(13-18)25-21(29)26-12-2-8-22(15-26)9-5-20(28)27(16-22)14-17-6-10-24-11-7-17/h1,3-4,6-7,10-11,13H,2,5,8-9,12,14-16H2,(H,25,29)
• InChIKey: BISIMZKBLUGHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-9-oxo-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: N-(3-fluorophenyl)-9-oxo-8-(4-pyridinylmethyl)-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.872872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9051123
• LogD (pH = 7.4): 2.0130951
• Log P: 2.0147161
• 摩尔折射率: 109.0713 cm^3
• 极化性: 41.041973 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3